4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C23H16ClFN2O4 — CID 140553958

IUPAC4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCOCc1c(-c2ccccc2)ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)c1Cl
InChIInChI=1S/C23H16ClFN2O4/c1-30-12-18-15(13-5-3-2-4-6-13)9-10-17(20(18)24)22-26-21(27-31-22)14-7-8-16(23(28)29)19(25)11-14/h2-11H,12H2,1H3,(H,28,29)
InChIKeyAYDACURRJUOFAO-UHFFFAOYSA-N
MW438.84 g/mol
LogP5.71
Rot. Bonds6

About 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 140553958) has the molecular formula C23H16ClFN2O4 and a molecular weight of 438.84 g/mol. Its IUPAC name is 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID140553958
Molecular FormulaC23H16ClFN2O4
Molecular Weight438.84 g/mol
Exact Mass438.08
IUPAC Name4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCOCc1c(-c2ccccc2)ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)c1Cl
InChIInChI=1S/C23H16ClFN2O4/c1-30-12-18-15(13-5-3-2-4-6-13)9-10-17(20(18)24)22-26-21(27-31-22)14-7-8-16(23(28)29)19(25)11-14/h2-11H,12H2,1H3,(H,28,29)
InChIKeyAYDACURRJUOFAO-UHFFFAOYSA-N
XLogP5.71
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid
CID 142703530
[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanol
CID 59509485
methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 67528999
2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]benzamide
CID 142703568
1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine
CID 143784157
5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59509428
N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 58066379
2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495794
methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 86645653

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 140553958) is 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is COCc1c(-c2ccccc2)ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)c1Cl.
What is the InChIKey of 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is AYDACURRJUOFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O4/c1-30-12-18-15(13-5-3-2-4-6-13)9-10-17(20(18)24)22-26-21(27-31-22)14-7-8-16(23(28)29)19(25)11-14/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 438.84 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 140553958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).